Kinoprene_CONF209_gas

Title:	Kinoprene_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF209_gas
O	3.766195	-1.973162	1.442369
O	3.432478	-1.995972	-0.768673
C	-4.053777	-0.158873	0.072758
C	-3.257495	1.133346	0.257415
C	-3.792517	2.319546	-0.535507
C	-2.946614	3.584546	-0.401608
C	-1.476464	3.459076	-0.812531
C	-3.295395	-1.361384	0.658174
C	-5.448985	-0.072178	0.680911
C	-1.315980	2.924281	-2.231550
C	-0.776759	4.806097	-0.663801
C	-1.984040	-1.594097	-0.012357
C	-0.799814	-1.598092	0.604616
C	0.497050	-1.777308	-0.043151
C	0.515019	-1.923373	-1.532496
C	1.582170	-1.786965	0.756195
C	2.984362	-1.926872	0.345171
C	5.164421	-2.074718	1.227735
C	5.769886	-0.791702	0.896459
C	6.294589	0.257498	0.648021
H	-4.164221	-0.334517	-1.005676
H	-3.222175	1.385927	1.324412
H	-2.220929	0.947914	-0.035974
H	-3.873567	2.038287	-1.590605
H	-4.810991	2.556915	-0.216531
H	-2.989658	3.932216	0.636228
H	-3.408461	4.377237	-1.001056
H	-0.983074	2.757941	-0.130544
H	-3.918563	-2.255322	0.541262
H	-3.152235	-1.220916	1.734235
H	-6.003797	-1.000872	0.538013
H	-5.395051	0.117588	1.755349
H	-6.038940	0.728144	0.234736
H	-1.831949	3.562916	-2.952842
H	-1.715437	1.914899	-2.340782
H	-0.264304	2.886768	-2.519444
H	0.287001	4.730072	-0.893387
H	-1.206973	5.548955	-1.339660
H	-0.867791	5.194205	0.352080
H	-2.029775	-1.746775	-1.087429
H	-0.778106	-1.442960	1.679629
H	1.513204	-2.055770	-1.930050
H	0.074375	-1.040051	-1.999056
H	-0.092972	-2.778600	-1.833386
H	1.429983	-1.679317	1.823618
H	5.394363	-2.804458	0.447831
H	5.576797	-2.443519	2.167514
H	6.750565	1.190000	0.417842

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.348054
O1	C18	1.418244
O2	C17	1.202594
C3	C4	1.529050
C3	H21	1.098212
C3	C9	1.524458
C3	C8	1.537494
C4	H22	1.097054
C4	C5	1.523826
C4	H23	1.093129
C5	H25	1.093334
C5	C6	1.527647
C5	H24	1.094946
C6	C7	1.531647
C6	H26	1.095368
C6	H27	1.095901
C7	C10	1.524918
C7	C11	1.525180
C7	H28	1.095505
C8	H29	1.095962
C8	H30	1.094593
C8	C12	1.491113
C9	H31	1.091196
C9	H32	1.092400
C9	H33	1.089786
C10	H34	1.092859
C10	H35	1.091031
C10	H36	1.091014
C11	H38	1.092569
C11	H39	1.091297
C11	H37	1.090906
C12	H40	1.086822
C12	C13	1.335314
C13	H41	1.086366
C13	C14	1.460677
C14	C15	1.496598
C14	C16	1.347788
C15	H42	1.082567
C15	H44	1.091605
C15	H43	1.091835
C16	H45	1.083578
C16	C17	1.467875
C18	H47	1.090529
C18	H46	1.092540
C18	C19	1.456867
C19	C20	1.199106
C20	H48	1.063229

Total SCF energy

	Value	Units
Total Energy	-853.22956432	Eh
Nuclear Repulsion	1480.56404287	Eh
Electronic Energy	-2333.79360719	Eh
One Electron Energy	-4095.22585592	Eh
Two Electron Energy	1761.43224873	Eh
Potential Energy	-1702.41629937	Eh
Kinetic Energy	849.18673505	Eh
Virial Ratio	2.00476082
Dispersion correction	-0.019714252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.56387	34.74179	-0.82207
y	21.50480	-21.47364	0.03115
z	-7.00206	7.36771	0.36565
μ [Debye]			2.28828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22956432	Eh
Final Single Point Energy	-853.24927857
Nuclear Repulsion	1480.56404287	Eh
Dispersion correction	-0.019714252	Eh

Report data

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